(11R,15S)-8-ethyl-5-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one | 682772-24-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 咪唑并嘧啶类
• 英文名称: (11R,15S)-8-ethyl-5-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one
• CAS: 682772-24-3
• 化学式: C₂₁H₂₂F₃N₅O₂
• 分子量: 433.433
• InChiKey: GXNXTMVZIZJJAG-CABCVRRESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  31
• 可旋转键数：
  4
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.48
• 拓扑面积：
  63
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  (11R,15S)-8-ethyl-5-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one 生成 (11R,15S)-8-ethyl-5-[(4-hydroxyphenyl)methyl]-4-(trifluoromethyl)-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one
  参考文献：
  名称：

  SAR development of polycyclic guanine derivatives targeted to the discovery of a selective PDE5 inhibitor for treatment of erectile dysfunction

  摘要：

  Development of structure-activity relationship of cyclic guanines I lead us to discovery of a potent and selective series of phosphodiesterase 5 inhibitors 52 59 (IC50 1.3-11.0 nM, PDE6/5 = 116-600). (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2003.12.027
• 作为产物：
  描述：

  (11R,15S)-8-ethyl-5-[(4-methoxyphenyl)methyl]-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one 在 lithium diisopropyl amide 作用下， 以 六甲基磷酰三胺 、 N,N-二甲基甲酰胺 为溶剂， 生成 (11R,15S)-8-ethyl-5-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one
  参考文献：
  名称：

  SAR development of polycyclic guanine derivatives targeted to the discovery of a selective PDE5 inhibitor for treatment of erectile dysfunction

  摘要：

  Development of structure-activity relationship of cyclic guanines I lead us to discovery of a potent and selective series of phosphodiesterase 5 inhibitors 52 59 (IC50 1.3-11.0 nM, PDE6/5 = 116-600). (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2003.12.027

文献信息

• SAR development of polycyclic guanine derivatives targeted to the discovery of a selective PDE5 inhibitor for treatment of erectile dysfunction
  作者：Dmitri A Pissarnitski、Theodros Asberom、Craig D Boyle、Samuel Chackalamannil、Madhu Chintala、John W Clader、William J Greenlee、Yueqing Hu、Stanley Kurowski、Joyce Myers、Jairam Palamanda、Andrew W Stamford、Subbarao Vemulapalli、Yuguang Wang、Peng Wang、Ping Wu、Ruo Xu

  DOI：10.1016/j.bmcl.2003.12.027

  日期：2004.3

  Development of structure-activity relationship of cyclic guanines I lead us to discovery of a potent and selective series of phosphodiesterase 5 inhibitors 52 59 (IC50 1.3-11.0 nM, PDE6/5 = 116-600). (C) 2003 Elsevier Ltd. All rights reserved.